8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide

C28H28F2N6O4 — CID 59292823

IUPAC8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN(C)CC(=O)N(C)C)cn3)c3nccnc23)c1F
InChIInChI=1S/C28H28F2N6O4/c1-35(2)22(37)15-36(3)14-16-6-9-21(33-13-16)34-28(38)18-8-7-17(26-27(18)32-11-10-31-26)23-24(29)19(39-4)12-20(40-5)25(23)30/h6-13H,14-15H2,1-5H3,(H,33,34,38)
InChIKeyGFQQKCVEGAGUNU-UHFFFAOYSA-N
MW550.57 g/mol
LogP3.76
Rot. Bonds9

About 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide

8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide (PubChem CID 59292823) has the molecular formula C28H28F2N6O4 and a molecular weight of 550.57 g/mol. Its IUPAC name is 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound Name8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide
PubChem CID59292823
Molecular FormulaC28H28F2N6O4
Molecular Weight550.57 g/mol
Exact Mass550.21
IUPAC Name8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN(C)CC(=O)N(C)C)cn3)c3nccnc23)c1F
InChIInChI=1S/C28H28F2N6O4/c1-35(2)22(37)15-36(3)14-16-6-9-21(33-13-16)34-28(38)18-8-7-17(26-27(18)32-11-10-31-26)23-24(29)19(39-4)12-20(40-5)25(23)30/h6-13H,14-15H2,1-5H3,(H,33,34,38)
InChIKeyGFQQKCVEGAGUNU-UHFFFAOYSA-N
XLogP3.76
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The IUPAC name of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide (CID 59292823) is 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide.
What is the SMILES notation for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The canonical SMILES for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide is COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN(C)CC(=O)N(C)C)cn3)c3nccnc23)c1F.
What is the InChIKey of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The InChIKey is GFQQKCVEGAGUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O4/c1-35(2)22(37)15-36(3)14-16-6-9-21(33-13-16)34-28(38)18-8-7-17(26-27(18)32-11-10-31-26)23-24(29)19(39-4)12-20(40-5)25(23)30/h6-13H,14-15H2,1-5H3,(H,33,34,38).
What are the key properties of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide has a molecular weight of 550.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-pyridinyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 59292823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).